(2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one

C8H12O4 — CID 10899137

IUPAC(2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one
SMILESCOCO[C@H]1C=CC(=O)O[C@H]1C
InChIInChI=1S/C8H12O4/c1-6-7(11-5-10-2)3-4-8(9)12-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m0/s1
InChIKeyCSHWETKJQZNDDC-BQBZGAKWSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds3

About (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one

(2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one (PubChem CID 10899137) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one
PubChem CID10899137
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one
SMILESCOCO[C@H]1C=CC(=O)O[C@H]1C
InChIInChI=1S/C8H12O4/c1-6-7(11-5-10-2)3-4-8(9)12-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m0/s1
InChIKeyCSHWETKJQZNDDC-BQBZGAKWSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one (CID 10899137) is (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one is COCO[C@H]1C=CC(=O)O[C@H]1C.
What is the InChIKey of (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is CSHWETKJQZNDDC-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O4/c1-6-7(11-5-10-2)3-4-8(9)12-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one?
(2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 172.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(methoxymethoxy)-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10899137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).